6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoro-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidin-4-amine;4-[7-[(5-methylsulfonyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]morpholine;4-[7-[(6-methylsulfonyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]morpholine;2-[4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetamide

C95H95F12N21O13S3 — CID 158134625

About 6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoro-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidin-4-amine;4-[7-[(5-methylsulfonyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]morpholine;4-[7-[(6-methylsulfonyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]morpholine;2-[4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetamide

6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoro-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidin-4-amine;4-[7-[(5-methylsulfonyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]morpholine;4-[7-[(6-methylsulfonyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]morpholine;2-[4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetamide (PubChem CID 158134625) has the molecular formula C95H95F12N21O13S3 and a molecular weight of 2063.12 g/mol. Its IUPAC name is 6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoro-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidin-4-amine;4-[7-[(5-methylsulfonyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]morpholine;4-[7-[(6-methylsulfonyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]morpholine;2-[4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoro-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidin-4-amine;4-[7-[(5-methylsulfonyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]morpholine;4-[7-[(6-methylsulfonyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]morpholine;2-[4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetamide
• PubChem CID: 158134625
• Molecular Formula: C95H95F12N21O13S3
• Molecular Weight: 2063.12 g/mol
• Exact Mass: 2061.64
• IUPAC Name: 6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoro-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidin-4-amine;4-[7-[(5-methylsulfonyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]morpholine;4-[7-[(6-methylsulfonyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]morpholine;2-[4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetamide
• SMILES: CC(F)(F)c1ccc(C2COCCN2c2ncnc(NCC3CCN(S(C)(=O)=O)C3)c2F)cc1.CS(=O)(=O)c1ccc(Cn2ccc3c(N4CCOCC4c4ccc(OC(F)(F)F)cc4)ncnc32)cn1.CS(=O)(=O)c1ccc(Cn2ccc3c(N4CCOCC4c4ccc(OC(F)(F)F)cc4)ncnc32)nc1.NC(=O)Cc1ccc(Cn2ccc3c(N4CCOCC4c4ccc(C(F)(F)F)cn4)ncnc32)cc1
• InChI: InChI=1S/C25H23F3N6O2.2C24H22F3N5O4S.C22H28F3N5O3S/c26-25(27,28)18-5-6-20(30-12-18)21-14-36-10-9-34(21)24-19-7-8-33(23(19)31-15-32-24)13-17-3-1-16(2-4-17)11-22(29)35;1-37(33,34)21-7-2-16(12-28-21)13-31-9-8-19-22(31)29-15-30-23(19)32-10-11-35-14-20(32)17-3-5-18(6-4-17)36-24(25,26)27;1-37(33,34)19-7-4-17(28-12-19)13-31-9-8-20-22(31)29-15-30-23(20)32-10-11-35-14-21(32)16-2-5-18(6-3-16)36-24(25,26)27;1-22(24,25)17-5-3-16(4-6-17)18-13-33-10-9-30(18)21-19(23)20(27-14-28-21)26-11-15-7-8-29(12-15)34(2,31)32/h1-8,12,15,21H,9-11,13-14H2,(H2,29,35);2-9,12,15,20H,10-11,13-14H2,1H3;2-9,12,15,21H,10-11,13-14H2,1H3;3-6,14-15,18H,7-13H2,1-2H3,(H,26,27,28)
• InChIKey: FTEUWRVPFHJWMS-UHFFFAOYSA-N
• XLogP: 14.01
• TPSA: 385.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 32
• Rotatable Bonds: 25
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2063.12
LogP ≤ 5	14.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoro-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidin-4-amine;4-[7-[(5-methylsulfonyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]morpholine;4-[7-[(6-methylsulfonyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]morpholine;2-[4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetamide?

The IUPAC name of 6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoro-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidin-4-amine;4-[7-[(5-methylsulfonyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]morpholine;4-[7-[(6-methylsulfonyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]morpholine;2-[4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetamide (CID 158134625) is 6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoro-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidin-4-amine;4-[7-[(5-methylsulfonyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]morpholine;4-[7-[(6-methylsulfonyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]morpholine;2-[4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetamide.

What is the SMILES notation for 6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoro-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidin-4-amine;4-[7-[(5-methylsulfonyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]morpholine;4-[7-[(6-methylsulfonyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]morpholine;2-[4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetamide?

The canonical SMILES for 6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoro-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidin-4-amine;4-[7-[(5-methylsulfonyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]morpholine;4-[7-[(6-methylsulfonyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]morpholine;2-[4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetamide is CC(F)(F)c1ccc(C2COCCN2c2ncnc(NCC3CCN(S(C)(=O)=O)C3)c2F)cc1.CS(=O)(=O)c1ccc(Cn2ccc3c(N4CCOCC4c4ccc(OC(F)(F)F)cc4)ncnc32)cn1.CS(=O)(=O)c1ccc(Cn2ccc3c(N4CCOCC4c4ccc(OC(F)(F)F)cc4)ncnc32)nc1.NC(=O)Cc1ccc(Cn2ccc3c(N4CCOCC4c4ccc(C(F)(F)F)cn4)ncnc32)cc1.

What is the InChIKey of 6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoro-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidin-4-amine;4-[7-[(5-methylsulfonyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]morpholine;4-[7-[(6-methylsulfonyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]morpholine;2-[4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetamide?

The InChIKey is FTEUWRVPFHJWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O2.2C24H22F3N5O4S.C22H28F3N5O3S/c26-25(27,28)18-5-6-20(30-12-18)21-14-36-10-9-34(21)24-19-7-8-33(23(19)31-15-32-24)13-17-3-1-16(2-4-17)11-22(29)35;1-37(33,34)21-7-2-16(12-28-21)13-31-9-8-19-22(31)29-15-30-23(19)32-10-11-35-14-20(32)17-3-5-18(6-4-17)36-24(25,26)27;1-37(33,34)19-7-4-17(28-12-19)13-31-9-8-20-22(31)29-15-30-23(20)32-10-11-35-14-21(32)16-2-5-18(6-3-16)36-24(25,26)27;1-22(24,25)17-5-3-16(4-6-17)18-13-33-10-9-30(18)21-19(23)20(27-14-28-21)26-11-15-7-8-29(12-15)34(2,31)32/h1-8,12,15,21H,9-11,13-14H2,(H2,29,35);2-9,12,15,20H,10-11,13-14H2,1H3;2-9,12,15,21H,10-11,13-14H2,1H3;3-6,14-15,18H,7-13H2,1-2H3,(H,26,27,28).

What are the key properties of 6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoro-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidin-4-amine;4-[7-[(5-methylsulfonyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]morpholine;4-[7-[(6-methylsulfonyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]morpholine;2-[4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetamide?

6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoro-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidin-4-amine;4-[7-[(5-methylsulfonyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]morpholine;4-[7-[(6-methylsulfonyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]morpholine;2-[4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetamide has a molecular weight of 2063.12 g/mol, XLogP of 14.01, 25 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[4-(1,1-difluoroethyl)phenyl]morpholin-4-yl]-5-fluoro-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidin-4-amine;4-[7-[(5-methylsulfonyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]morpholine;4-[7-[(6-methylsulfonyl-3-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]morpholine;2-[4-[[4-[3-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 158134625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).